Studies of CMS data access patterns with machine learning techniques

This thesis presents a study of the Grid data access patterns in distributed analysis in the CMS experiment at the LHC accelerator. This study ranges from the deep analysis of the historical patterns of access to the most relevant data types in CMS, to the exploitation of a supervised Machine Learning classification system to set-up a machinery able to eventually predict future data access patterns - i.e. the so-called dataset “popularity” of the CMS datasets on the Grid - with focus on specific data types. All the CMS workflows run on the Worldwide LHC Computing Grid (WCG) computing centers (Tiers), and in particular the distributed analysis systems sustains hundreds of users and applications submitted every day. These applications (or “jobs”) access different data types hosted on disk storage systems at a large set of WLCG Tiers. The detailed study of how this data is accessed, in terms of data types, hosting Tiers, and different time periods, allows to gain precious insight on storage occupancy over time and different access patterns, and ultimately to extract suggested actions based on this information (e.g. targetted disk clean-up and/or data replication). In this sense, the application of Machine Learning techniques allows to learn from past data and to gain predictability potential for the future CMS data access patterns. Chapter 1 provides an introduction to High Energy Physics at the LHC. Chapter 2 describes the CMS Computing Model, with special focus on the data management sector, also discussing the concept of dataset popularity. Chapter 3 describes the study of CMS data access patterns with different depth levels. Chapter 4 offers a brief introduction to basic machine learning concepts and gives an introduction to its application in CMS and discuss the results obtained by using this approach in the context of this thesis.

Challenges and Opportunities of Machine Learning for Clinical and Omics Data

Clinical and omics data are a promising field of application for machine learning techniques even though these methods are not yet systematically adopted in healthcare institutions. Despite artificial intelligence has proved successful in terms of prediction of pathologies or identification of their causes, the systematic adoption of these techniques still presents challenging issues due to the peculiarities of the analysed data. The aim of this thesis is to apply machine learning algorithms to both clinical and omics data sets in order to predict a patient's state of health and get better insights on the possible causes of the analysed diseases. In doing so, many of the arising issues when working with medical data will be discussed while possible solutions will be proposed to make machine learning provide feasible results and possibly become an effective and reliable support tool for healthcare systems.

Machine Learning methods for hepatocellular malignancies segmentation and MVI prediction

The aim of this thesis project is to automatically localize HCC tumors in the human liver and subsequently predict if the tumor will undergo microvascular infiltration (MVI), the initial stage of metastasis development. The input data for the work have been partially supplied by Sant'Orsola Hospital and partially downloaded from online medical databases. Two Unet models have been implemented for the automatic segmentation of the livers and the HCC malignancies within it. The segmentation models have been evaluated with the Intersection-over-Union and the Dice Coefficient metrics. The outcomes obtained for the liver automatic segmentation are quite good (IOU = 0.82; DC = 0.35); the outcomes obtained for the tumor automatic segmentation (IOU = 0.35; DC = 0.46) are, instead, affected by some limitations: it can be state that the algorithm is almost always able to detect the location of the tumor, but it tends to underestimate its dimensions. The purpose is to achieve the CT images of the HCC tumors, necessary for features extraction. The 14 Haralick features calculated from the 3D-GLCM, the 120 Radiomic features and the patients' clinical information are collected to build a dataset of 153 features. Now, the goal is to build a model able to discriminate, based on the features given, the tumors that will undergo MVI and those that will not. This task can be seen as a classification problem: each tumor needs to be classified either as “MVI positive” or “MVI negative”. Techniques for features selection are implemented to identify the most descriptive features for the problem at hand and then, a set of classification models are trained and compared. Among all, the models with the best performances (around 80-84% ± 8-15%) result to be the XGBoost Classifier, the SDG Classifier and the Logist Regression models (without penalization and with Lasso, Ridge or Elastic Net penalization).

Machine Learning Unsupervised Methods in the Design of an On-board Health Monitoring System for Satellite Applications

The dissertation starts by providing a description of the phenomena related to the increasing importance recently acquired by satellite applications. The spread of such technology comes with implications, such as an increase in maintenance cost, from which derives the interest in developing advanced techniques that favor an augmented autonomy of spacecrafts in health monitoring. Machine learning techniques are widely employed to lay a foundation for effective systems specialized in fault detection by examining telemetry data. Telemetry consists of a considerable amount of information; therefore, the adopted algorithms must be able to handle multivariate data while facing the limitations imposed by on-board hardware features. In the framework of outlier detection, the dissertation addresses the topic of unsupervised machine learning methods. In the unsupervised scenario, lack of prior knowledge of the data behavior is assumed. In the specific, two models are brought to attention, namely Local Outlier Factor and One-Class Support Vector Machines. Their performances are compared in terms of both the achieved prediction accuracy and the equivalent computational cost. Both models are trained and tested upon the same sets of time series data in a variety of settings, finalized at gaining insights on the effect of the increase in dimensionality. The obtained results allow to claim that both models, combined with a proper tuning of their characteristic parameters, successfully comply with the role of outlier detectors in multivariate time series data. Nevertheless, under this specific context, Local Outlier Factor results to be outperforming One-Class SVM, in that it proves to be more stable over a wider range of input parameter values. This property is especially valuable in unsupervised learning since it suggests that the model is keen to adapting to unforeseen patterns.

Analysis and Evaluation of Tiny Machine Learning applications

The aim of TinyML is to bring the capability of Machine Learning to ultra-low-power devices, typically under a milliwatt, and with this it breaks the traditional power barrier that prevents the widely distributed machine intelligence. TinyML allows greater reactivity and privacy by conducting inference on the computer and near-sensor while avoiding the energy cost associated with wireless communication, which is far higher at this scale than that of computing. In addition, TinyML’s efficiency makes a class of smart, battery-powered, always-on applications that can revolutionize the collection and processing of data in real time. This emerging field, which is the end of a lot of innovation, is ready to speed up its growth in the coming years. In this thesis, we deploy three model on a microcontroller. For the model, datasets are retrieved from an online repository and are preprocessed as per our requirement. The model is then trained on the split of preprocessed data at its best to get the most accuracy out of it. Later the trained model is converted to C language to make it possible to deploy on the microcontroller. Finally, we take step towards incorporating the model into the microcontroller by implementing and evaluating an interface for the user to utilize the microcontroller’s sensors. In our thesis, we will have 4 chapters. The first will give us an introduction of TinyML. The second chapter will help setup the TinyML Environment. The third chapter will be about a major use of TinyML in Wake Word Detection. The final chapter will deal with Gesture Recognition in TinyML.

Novel Machine-Learning Based IC Testing Strategy

The final goal of the thesis should be a real-world application in the production test data environment. This includes the pre-processing of the data, building models and visualizing the results. To do this, different machine learning models, outlier prediction oriented, should be investigated using a real dataset. Finally, the different outlier prediction algorithms should be compared, and their performance discussed.

Rilevamento della qualità del manto stradale: un approccio sperimentale tramite Machine Learning

Il riconoscimento delle condizioni del manto stradale partendo esclusivamente dai dati raccolti dallo smartphone di un ciclista a bordo del suo mezzo è un ambito di ricerca finora poco esplorato. Per lo sviluppo di questa tesi è stata sviluppata un'apposita applicazione, che combinata a script Python permette di riconoscere differenti tipologie di asfalto. L’applicazione raccoglie i dati rilevati dai sensori di movimento integrati nello smartphone, che registra i movimenti mentre il ciclista è alla guida del suo mezzo. Lo smartphone è fissato in un apposito holder fissato sul manubrio della bicicletta e registra i dati provenienti da giroscopio, accelerometro e magnetometro. I dati sono memorizzati su file CSV, che sono elaborati fino ad ottenere un unico DataSet contenente tutti i dati raccolti con le features estratte mediante appositi script Python. A ogni record sarà assegnato un cluster deciso in base ai risultati prodotti da K-means, risultati utilizzati in seguito per allenare algoritmi Supervised. Lo scopo degli algoritmi è riconoscere la tipologia di manto stradale partendo da questi dati. Per l’allenamento, il DataSet è stato diviso in due parti: il training set dal quale gli algoritmi imparano a classificare i dati e il test set sul quale gli algoritmi applicano ciò che hanno imparato per dare in output la classificazione che ritengono idonea. Confrontando le previsioni degli algoritmi con quello che i dati effettivamente rappresentano si ottiene la misura dell’accuratezza dell’algoritmo.

Integrating Machine Learning Paradigms for Predictive Maintenance in the Fourth Industrial Revolution era

In the last decade, manufacturing companies have been facing two significant challenges. First, digitalization imposes adopting Industry 4.0 technologies and allows creating smart, connected, self-aware, and self-predictive factories. Second, the attention on sustainability imposes to evaluate and reduce the impact of the implemented solutions from economic and social points of view. In manufacturing companies, the maintenance of physical assets assumes a critical role. Increasing the reliability and the availability of production systems leads to the minimization of systems’ downtimes; In addition, the proper system functioning avoids production wastes and potentially catastrophic accidents. Digitalization and new ICT technologies have assumed a relevant role in maintenance strategies. They allow assessing the health condition of machinery at any point in time. Moreover, they allow predicting the future behavior of machinery so that maintenance interventions can be planned, and the useful life of components can be exploited until the time instant before their fault. This dissertation provides insights on Predictive Maintenance goals and tools in Industry 4.0 and proposes a novel data acquisition, processing, sharing, and storage framework that addresses typical issues machine producers and users encounter. The research elaborates on two research questions that narrow down the potential approaches to data acquisition, processing, and analysis for fault diagnostics in evolving environments. The research activity is developed according to a research framework, where the research questions are addressed by research levers that are explored according to research topics. Each topic requires a specific set of methods and approaches; however, the overarching methodological approach presented in this dissertation includes three fundamental aspects: the maximization of the quality level of input data, the use of Machine Learning methods for data analysis, and the use of case studies deriving from both controlled environments (laboratory) and real-world instances.

Machine learning tools for protein annotation: the cases of transmembrane β-barrel and myristoylated proteins

Biology is now a “Big Data Science” thanks to technological advancements allowing the characterization of the whole macromolecular content of a cell or a collection of cells. This opens interesting perspectives, but only a small portion of this data may be experimentally characterized. From this derives the demand of accurate and efficient computational tools for automatic annotation of biological molecules. This is even more true when dealing with membrane proteins, on which my research project is focused leading to the development of two machine learning-based methods: BetAware-Deep and SVMyr. BetAware-Deep is a tool for the detection and topology prediction of transmembrane beta-barrel proteins found in Gram-negative bacteria. These proteins are involved in many biological processes and primary candidates as drug targets. BetAware-Deep exploits the combination of a deep learning framework (bidirectional long short-term memory) and a probabilistic graphical model (grammatical-restrained hidden conditional random field). Moreover, it introduced a modified formulation of the hydrophobic moment, designed to include the evolutionary information. BetAware-Deep outperformed all the available methods in topology prediction and reported high scores in the detection task. Glycine myristoylation in Eukaryotes is the binding of a myristic acid on an N-terminal glycine. SVMyr is a fast method based on support vector machines designed to predict this modification in dataset of proteomic scale. It uses as input octapeptides and exploits computational scores derived from experimental examples and mean physicochemical features. SVMyr outperformed all the available methods for co-translational myristoylation prediction. In addition, it allows (as a unique feature) the prediction of post-translational myristoylation. Both the tools here described are designed having in mind best practices for the development of machine learning-based tools outlined by the bioinformatics community. Moreover, they are made available via user-friendly web servers. All this make them valuable tools for filling the gap between sequential and annotated data.

Development of advanced methods for the simulation of the reacting mixture formation in internal combustion engines with the use of machine learning algorithms

Besides increasing the share of electric and hybrid vehicles, in order to comply with more stringent environmental protection limitations, in the mid-term the auto industry must improve the efficiency of the internal combustion engine and the well to wheel efficiency of the employed fuel. To achieve this target, a deeper knowledge of the phenomena that influence the mixture formation and the chemical reactions involving new synthetic fuel components is mandatory, but complex and time intensive to perform purely by experimentation. Therefore, numerical simulations play an important role in this development process, but their use can be effective only if they can be considered accurate enough to capture these variations. The most relevant models necessary for the simulation of the reacting mixture formation and successive chemical reactions have been investigated in the present work, with a critical approach, in order to provide instruments to define the most suitable approaches also in the industrial context, which is limited by time constraints and budget evaluations. To overcome these limitations, new methodologies have been developed to conjugate detailed and simplified modelling techniques for the phenomena involving chemical reactions and mixture formation in non-traditional conditions (e.g. water injection, biofuels etc.). Thanks to the large use of machine learning and deep learning algorithms, several applications have been revised or implemented, with the target of reducing the computing time of some traditional tasks by orders of magnitude. Finally, a complete workflow leveraging these new models has been defined and used for evaluating the effects of different surrogate formulations of the same experimental fuel on a proof-of-concept GDI engine model.

A take on complexity: bio-molecules and human metabolism interaction modelling for health and nutrition with machine learning

The advent of omic data production has opened many new perspectives in the quest for modelling complexity in biophysical systems. With the capability of characterizing a complex organism through the patterns of its molecular states, observed at different levels through various omics, a new paradigm of investigation is arising. In this thesis, we investigate the links between perturbations of the human organism, described as the ensemble of crosstalk of its molecular states, and health. Machine learning plays a key role within this picture, both in omic data analysis and model building. We propose and discuss different frameworks developed by the author using machine learning for data reduction, integration, projection on latent features, pattern analysis, classification and clustering of omic data, with a focus on 1H NMR metabolomic spectral data. The aim is to link different levels of omic observations of molecular states, from nanoscale to macroscale, to study perturbations such as diseases and diet interpreted as changes in molecular patterns. The first part of this work focuses on the fingerprinting of diseases, linking cellular and systemic metabolomics with genomic to asses and predict the downstream of perturbations all the way down to the enzymatic network. The second part is a set of frameworks and models, developed with 1H NMR metabolomic at its core, to study the exposure of the human organism to diet and food intake in its full complexity, from epidemiological data analysis to molecular characterization of food structure.

Methods for integrating machine learning and constrained optimization

In the framework of industrial problems, the application of Constrained Optimization is known to have overall very good modeling capability and performance and stands as one of the most powerful, explored, and exploited tool to address prescriptive tasks. The number of applications is huge, ranging from logistics to transportation, packing, production, telecommunication, scheduling, and much more. The main reason behind this success is to be found in the remarkable effort put in the last decades by the OR community to develop realistic models and devise exact or approximate methods to solve the largest variety of constrained or combinatorial optimization problems, together with the spread of computational power and easily accessible OR software and resources. On the other hand, the technological advancements lead to a data wealth never seen before and increasingly push towards methods able to extract useful knowledge from them; among the data-driven methods, Machine Learning techniques appear to be one of the most promising, thanks to its successes in domains like Image Recognition, Natural Language Processes and playing games, but also the amount of research involved. The purpose of the present research is to study how Machine Learning and Constrained Optimization can be used together to achieve systems able to leverage the strengths of both methods: this would open the way to exploiting decades of research on resolution techniques for COPs and constructing models able to adapt and learn from available data. In the first part of this work, we survey the existing techniques and classify them according to the type, method, or scope of the integration; subsequently, we introduce a novel and general algorithm devised to inject knowledge into learning models through constraints, Moving Target. In the last part of the thesis, two applications stemming from real-world projects and done in collaboration with Optit will be presented.

A machine learning based method to detect genomic imbalances exploiting X chromosome exome reads

Whole Exome Sequencing (WES) is rapidly becoming the first-tier test in clinics, both thanks to its declining costs and the development of new platforms that help clinicians in the analysis and interpretation of SNV and InDels. However, we still know very little on how CNV detection could increase WES diagnostic yield. A plethora of exome CNV callers have been published over the years, all showing good performances towards specific CNV classes and sizes, suggesting that the combination of multiple tools is needed to obtain an overall good detection performance. Here we present TrainX, a ML-based method for calling heterozygous CNVs in WES data using EXCAVATOR2 Normalized Read Counts. We select males and females’ non pseudo-autosomal chromosome X alignments to construct our dataset and train our model, make predictions on autosomes target regions and use HMM to call CNVs. We compared TrainX against a set of CNV tools differing for the detection method (GATK4 gCNV, ExomeDepth, DECoN, CNVkit and EXCAVATOR2) and found that our algorithm outperformed them in terms of stability, as we identified both deletions and duplications with good scores (0.87 and 0.82 F1-scores respectively) and for sizes reaching the minimum resolution of 2 target regions. We also evaluated the method robustness using a set of WES and SNP array data (n=251), part of the Italian cohort of Epi25 collaborative, and were able to retrieve all clinical CNVs previously identified by the SNP array. TrainX showed good accuracy in detecting heterozygous CNVs of different sizes, making it a promising tool to use in a diagnostic setting.

The three-dimensional single-bin-size bin packing problem: combining metaheuristic and machine learning approaches

The Three-Dimensional Single-Bin-Size Bin Packing Problem is one of the most studied problem in the Cutting & Packing category. From a strictly mathematical point of view, it consists of packing a finite set of strongly heterogeneous “small” boxes, called items, into a finite set of identical “large” rectangles, called bins, minimizing the unused volume and requiring that the items are packed without overlapping. The great interest is mainly due to the number of real-world applications in which it arises, such as pallet and container loading, cutting objects out of a piece of material and packaging design. Depending on these real-world applications, more objective functions and more practical constraints could be needed. After a brief discussion about the real-world applications of the problem and a exhaustive literature review, the design of a two-stage algorithm to solve the aforementioned problem is presented. The algorithm must be able to provide the spatial coordinates of the placed boxes vertices and also the optimal boxes input sequence, while guaranteeing geometric, stability, fragility constraints and a reduced computational time. Due to NP-hard complexity of this type of combinatorial problems, a fusion of metaheuristic and machine learning techniques is adopted. In particular, a hybrid genetic algorithm coupled with a feedforward neural network is used. In the first stage, a rich dataset is created starting from a set of real input instances provided by an industrial company and the feedforward neural network is trained on it. After its training, given a new input instance, the hybrid genetic algorithm is able to run using the neural network output as input parameter vector, providing as output the optimal solution. The effectiveness of the proposed works is confirmed via several experimental tests.

Machine learning as a service for high energy physics (MLaaS4HEP): a service for ML-based data analyses

With the CERN LHC program underway, there has been an acceleration of data growth in the High Energy Physics (HEP) field and the usage of Machine Learning (ML) in HEP will be critical during the HL-LHC program when the data that will be produced will reach the exascale. ML techniques have been successfully used in many areas of HEP nevertheless, the development of a ML project and its implementation for production use is a highly time-consuming task and requires specific skills. Complicating this scenario is the fact that HEP data is stored in ROOT data format, which is mostly unknown outside of the HEP community. The work presented in this thesis is focused on the development of a ML as a Service (MLaaS) solution for HEP, aiming to provide a cloud service that allows HEP users to run ML pipelines via HTTP calls. These pipelines are executed by using the MLaaS4HEP framework, which allows reading data, processing data, and training ML models directly using ROOT files of arbitrary size from local or distributed data sources. Such a solution provides HEP users non-expert in ML with a tool that allows them to apply ML techniques in their analyses in a streamlined manner. Over the years the MLaaS4HEP framework has been developed, validated, and tested and new features have been added. A first MLaaS solution has been developed by automatizing the deployment of a platform equipped with the MLaaS4HEP framework. Then, a service with APIs has been developed, so that a user after being authenticated and authorized can submit MLaaS4HEP workflows producing trained ML models ready for the inference phase. A working prototype of this service is currently running on a virtual machine of INFN-Cloud and is compliant to be added to the INFN Cloud portfolio of services.